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4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole-[d4]

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4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole-[d4]

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General Information
Catalog: BLP-006401
CAS: 1794817-03-0
Molecular Formula: C15H10D4FN9O
Molecular Weight: 359.35

Chemical Structure

Description	4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole-[d4] is the labelled analogue of 4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole, which is an impurity of the antifungal agent Fluconazole.
Synonyms	4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole-d4; α-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-Triazole-1-ethanol-d4; Fluconazole USP Impurity B-d4; Fluconazole Impurity 3-d4
IUPAC Name	1,1,3,3-tetradeuterio-2-[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Related CAS	871550-15-1 (unlabelled)
Canonical SMILES	C1=CC(=C(C=C1N2C=NC=N2)F)C(CN3C=NC=N3)(CN4C=NC=N4)O
InChI	InChI=1S/C15H14FN9O/c16-14-3-12(25-11-19-8-22-25)1-2-13(14)15(26,4-23-9-17-6-20-23)5-24-10-18-7-21-24/h1-3,6-11,26H,4-5H2/i4D2,5D2
InChI Key	MMBHIHSCHXTGOX-CQOLUAMGSA-N
Solubility	Slightly soluble in DMSO, Methanol
Appearance	Off-white Solid
Storage	Store at 2-8°C